General Information of the Compound
Compound ID
CP0519234
Compound Name
US9346786, 55
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Structure
Formula
C31H33F3N4O3
Molecular Weight
566.624
Canonical SMILES
CCN([C@@H]1CN(C[C@H]1c1ccc(F)c(F)c1)C(=O)C1CCN(CC1)c1ccc(C)cn1)C(=O)Oc1ccc(F)cc1
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InChI
InChI=1S/C31H33F3N4O3/c1-3-38(31(40)41-24-8-6-23(32)7-9-24)28-19-37(18-25(28)22-5-10-26(33)27(34)16-22)30(39)21-12-14-36(15-13-21)29-11-4-20(2)17-35-29/h4-11,16-17,21,25,28H,3,12-15,18-19H2,1-2H3/t25-,28+/m0/s1
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InChIKey
XYUADDXBIAOBMN-LBNVMWSVSA-N
Physicochemical Property
logP
5.53922
Rotatable Bonds
6
Heavy Atom Count
41
Polar Areas
65.98
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
41

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 53246863
SID: 124363179
ChEMBL ID
CHEMBL3897339
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01199, Neuromedin-K receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 9 nM
   TI
   LI
   LO
   TS